Mass: 18.015 Da / Num. of mol.: 373 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
ORIGINAL COMPOUND (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1- (5-CHLORO-THIOPHEN-2-YL)- ...ORIGINAL COMPOUND (2S,4R)-4-(2-CHLORO-BENZENESULFONYL)-1-[1- (5-CHLORO-THIOPHEN-2-YL)-CYCLOPROPANECARBONYL-PYRROLIDINE-2- CARBOXYLIC ACID (1-CYANO-CYCLOPROPYL)-AMIDE REACTS WITH CYS TO BECOME XU3 VIA REDUCTION OF THE TRIPLE BOND
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 1.93 Å3/Da / Density % sol: 36.6 % / Description: NONE
Resolution: 0.9→44.53 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.976 / SU B: 0.593 / SU ML: 0.015 / Cross valid method: THROUGHOUT / ESU R: 0.02 / ESU R Free: 0.02 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS GENERATED AT RIDING POSITIONS BY REFMAC. ZERO OCCUPANCY HYDROGENS REMOVED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15473
6706
5.1 %
RANDOM
Rwork
0.14183
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obs
0.14248
125923
93.19 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK